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	hartrees
Energy at 0K	-195.339610
Energy at 298.15K	-195.349641
Nuclear repulsion energy	173.722837

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3142	3124	22.65
2	A	3067	3050	10.50
3	A	3049	3032	38.62
4	A	3043	3026	17.47
5	A	3037	3020	42.62
6	A	3003	2986	10.39
7	A	2998	2982	26.59
8	A	2978	2961	24.07
9	A	2960	2944	28.27
10	A	2955	2939	19.02
11	A	1663	1654	10.00
12	A	1537	1529	3.72
13	A	1533	1525	6.25
14	A	1525	1517	9.68
15	A	1517	1509	11.30
16	A	1503	1495	1.02
17	A	1462	1453	0.17
18	A	1424	1416	4.38
19	A	1413	1406	4.21
20	A	1332	1325	1.66
21	A	1301	1294	1.00
22	A	1250	1243	3.18
23	A	1115	1109	0.26
24	A	1093	1087	8.19
25	A	1056	1050	4.55
26	A	1013	1008	1.50
27	A	966	960	0.31
28	A	904	899	1.73
29	A	894	889	46.94
30	A	800	795	2.59
31	A	742	738	1.34
32	A	708	704	0.06
33	A	523	520	6.91
34	A	425	422	1.34
35	A	381	379	0.78
36	A	250	249	0.57
37	A	221	220	0.31
38	A	183	182	0.40
39	A	71	70	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	1.061	1.322	-0.000
H2	0.408	1.902	-0.677
H3	2.092	1.376	-0.382
H4	1.025	1.813	0.990
C5	-1.920	0.087	-0.429
H6	-1.823	1.154	-0.688
H7	-2.935	-0.079	-0.028
H8	-1.802	-0.508	-1.349
C9	-0.842	-0.335	0.623
H10	-0.987	-1.398	0.881
H11	-0.989	0.258	1.546
C12	0.588	-0.128	0.110
C13	1.377	-1.164	-0.229
H14	1.037	-2.199	-0.137
H15	2.392	-1.016	-0.608

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	C12	C13	H14	H15
C1		1.1047	1.1012	1.1059	3.2550	2.9697	4.2337	3.6558	2.5986	3.5166	2.7795	1.5291	2.5171	3.5240	2.7585
H2	1.1047		1.7887	1.7802	2.9623	2.3533	3.9390	3.3379	2.8730	3.9063	3.0981	2.1844	3.2467	4.1837	3.5288
H3	1.1012	1.7887		1.7923	4.2147	3.9336	5.2449	4.4330	3.5419	4.3325	3.8030	2.1832	2.6437	3.7360	2.4216
H4	1.1059	1.7802	1.7923		3.6971	3.3713	4.5050	4.3420	2.8694	3.7909	2.6051	2.1758	3.2368	4.1677	3.5254
C5	3.2550	2.9623	4.2147	3.6971		1.1021	1.1030	1.1019	1.5644	2.1886	2.1900	2.5747	3.5329	3.7489	4.4546
H6	2.9697	2.3533	3.9336	3.3713	1.1021		1.7859	1.7881	2.2132	3.1097	2.5478	2.8452	3.9786	4.4411	4.7414
H7	4.2337	3.9390	5.2449	4.5050	1.1030	1.7859		1.7917	2.2066	2.5215	2.5249	3.5258	4.4511	4.5030	5.4392
H8	3.6558	3.3379	4.4330	4.3420	1.1019	1.7881	1.7917		2.2003	2.5353	3.1028	2.8262	3.4346	3.5198	4.2892
C9	2.5986	2.8730	3.5419	2.8694	1.5644	2.2132	2.2066	2.2003		1.1034	1.1064	1.5334	2.5179	2.7536	3.5267
H10	3.5166	3.9063	4.3325	3.7909	2.1886	3.1097	2.5215	2.5353	1.1034		1.7839	2.1652	2.6224	2.4026	3.7122
H11	2.7795	3.0981	3.8030	2.6051	2.1900	2.5478	2.5249	3.1028	1.1064	1.7839		2.1678	3.2823	3.6014	4.2065
C12	1.5291	2.1844	2.1832	2.1758	2.5747	2.8452	3.5258	2.8262	1.5334	2.1652	2.1678		1.3461	2.1334	2.1348
C13	2.5171	3.2467	2.6437	3.2368	3.5329	3.9786	4.4511	3.4346	2.5179	2.6224	3.2823	1.3461		1.0933	1.0931
H14	3.5240	4.1837	3.7360	4.1677	3.7489	4.4411	4.5030	3.5198	2.7536	2.4026	3.6014	2.1334	1.0933		1.8599
H15	2.7585	3.5288	2.4216	3.5254	4.4546	4.7414	5.4392	4.2892	3.5267	3.7122	4.2065	2.1348	1.0931	1.8599

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C12	C9	116.104	C1	C12	C13	122.071
H2	C1	H3	108.358	H2	C1	H4	107.277
H2	C1	C12	111.040	H3	C1	H4	108.591
H3	C1	C12	111.157	H4	C1	C12	110.295
C5	C9	H10	109.020	C5	C9	H11	108.957
C5	C9	C12	112.430	H6	C5	H7	108.175
H6	C5	H8	108.445	H6	C5	C9	111.009
H7	C5	H8	108.701	H7	C5	C9	110.433
H8	C5	C9	110.010	C9	C12	C13	121.825
H10	C9	H11	107.659	H10	C9	C12	109.313
H11	C9	C12	109.345	C12	C13	H14	121.643
C12	C13	H15	121.799	H14	C13	H15	116.558

All results from a given calculation for C₅H₁₀ (1-Butene, 2-methyl-)

using model chemistry: BLYP/3-21G

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	-0.567
2	H	0.189
3	H	0.183
4	H	0.185
5	C	-0.513
6	H	0.177
7	H	0.175
8	H	0.183
9	C	-0.399
10	H	0.180
11	H	0.178
12	C	0.072
13	C	-0.357
14	H	0.157
15	H	0.157

	x	y	z	Total
	-0.309	0.371	0.064	0.487
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	145.800
(<r²>)^1/2	12.075

All results from a given calculation for C5H10 (1-Butene, 2-methyl-)

using model chemistry: BLYP/3-21G

States and conformations

All results from a given calculation for C₅H₁₀ (1-Butene, 2-methyl-)